N-(cyclopropylmethyl)-2-methyl-N-(oxolan-2-ylmethyl)-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase ID: 378219
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C(=O)(N(CC1CC1)CC1OCCC1)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C23H29N3O2/c1-17-21(7-2-8-22(17)25-14-19-5-3-11-24-13-19)23(27)26(15-18-9-10-18)16-20-6-4-12-28-20/h2-3,5,7-8,11,13,18,20,25H,4,6,9-10,12,14-16H2,1H3
• InChIKey: MXMFPGMCHMCTBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-2-methyl-N-(oxolan-2-ylmethyl)-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-2-methyl-N-(oxolan-2-ylmethyl)-3-[(pyridin-3-ylmethyl)amino]benzamide
• Synonyms: N-(cyclopropylmethyl)-2-methyl-3-[(pyridin-3-ylmethyl)amino]-N-(tetrahydrofuran-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8891387
• LogD (pH = 7.4): 2.9623668
• Log P: 2.9634047
• Molar Refractivity: 112.8172 cm^3
• Polarizability: 42.40658 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -3.19
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8